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    Wyświetlanie 1-12 z 12
    Tytuł:
    Microwave Synthesis, spectroscopic characterization and DFT investigation of 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one derivatives
    Autorzy:
    Rosy, P. Jacquline
    Kalyanasundaram, S.
    Santhanalakshmi, K.
    Muthukumar, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1182446.pdf
    Data publikacji:
    2017
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    2-arylthiazolidine
    FT-IR
    HOMO–LUMO
    hyperpolarizability
    Opis:
    A series of some novel 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one (6-10) derivatives were designed and synthesized under microwave irradiation. The synthesized compound was purified by crystallization using ethanol. The structure of the synthesized compound was assigned on the basis of the spectral data. IR spectrum showed the expected absorption frequencies and signals of this compound. To identify the stable structure, conformational analysis was performed using B3LYP/6-31 G(d,p) level of calculation. For the stable conformer the bond parameters were calculated by the same basis set. Results obtained at this level of theory were used for a detailed interpretation of the FT-IR spectra. The energy gap of the molecule was found using HOMO and LUMO calculation. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculations. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature.
    Źródło:
    World Scientific News; 2017, 69; 122-142
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis, Geometry optimization, Mulliken, MEP, HOMO-LUMO and NLO properties of 2-aryl-3-(2,6-diisopropylphenyl)thiazolidin-4-one based on DFT calculations
    Autorzy:
    Rameshkumar, R.
    Santhi, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1178248.pdf
    Data publikacji:
    2018
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    FT-IR
    HOMO–LUMO
    Thiazolidin-4-one
    hyperpolarizability
    Opis:
    A novel compounds 2-(substitutedphenyl)-3-(2,6-diisopropylphenyl)thiazolidin-4-one (8-12) were synthesized and characterized with the aid of spectral techniques. The molecular geometry of synthesized compound was calculated in the ground state by density functional theory (DFT/B3LYP) using 6-31G(d,p) basis set. The Mulliken and MEP analyses confirm the reactive sites in the designed compounds. The calculated HOMO and LUMO energies were used to analyze the charge transfer within the molecule. The electrical dipole moment (μ) and first hyperpolarizability (βo) values have been computed using DFT/B3LYP method. The higher first order hyperpolarizability of 12 found to be 1.20 x10-30 esu indicating its use as non-linear optical (NLO) material.
    Źródło:
    World Scientific News; 2018, 91; 59-72
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis of 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazoles and their FT-IR, NMR, Mulliken, MEP, HOMO-LUMO and NLO
    Autorzy:
    Rajalakshmi, C.
    Santhi, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1177905.pdf
    Data publikacji:
    2018
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    1
    3
    4-oxadiazoles
    FT-IR
    HOMO–LUMO
    hyperpolarizability
    Opis:
    A series of novel 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazole (3a-e) were synthesized and confirmed by spectral analyses. The optimized structure with their bonding aspects and vibrational frequencies of the same have been examined utilizing DFT-B3LYP technique with a basis set 6-31G(d,p). In the optimized structures of compounds 3a-e, the bond lengths and bond angles are in accord with their corresponding reported analogous. The vibrational frequencies resulted from experimental as well as theoretical are in well accord with each other. Furthermore, Mulliken charge and MEP analyses of the compound have been calculated in order to get insight into the compound. The quantum chemical descriptors such as HOMO and LUMO energies were used to analyze the charge transfer within the molecule. In addition, the results of polarizabilities, first order hyperpolarizabilities and dipole moment of title compounds imply that these could be utilized for the preparation of NLO crystals.
    Źródło:
    World Scientific News; 2018, 97; 80-98
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Gas chromatography mass spectrum and Fourier transform - infrared spectroscopy analysis of methanolic extract of Cressa cretica L. leaves
    Autorzy:
    Omran, Aseel Muhammed
    Abu-seraj, Nidaa Adnan
    Al Husaini, Ibtihal Muiz
    Powiązania:
    https://bibliotekanauki.pl/articles/1182951.pdf
    Data publikacji:
    2016
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    ft-ir
    gc-ms analysis
    leaves
    methanol
    cressa cretica
    Opis:
    Aims of this study were to investigation the presence of phytochemical compounds in the methanolic extract of Cressa cretica L. leaves by using GC-MS method and report the functional groups by using FT-IR spectroscopy. The identification of phytochemical compounds based on the peak area, retention time, molecular weight, molecular formula, MS fragment ions. Thirty four phytochemical compounds were identification in the methanolic extract of Cressa cretica leaves. The GC-MS analysis provide the existence of 5-Methyl-6-phenyltetrahydro-1,3-oxazine-2-thione, Lactose, 3-Deoxy-L-ribose-2,5-dibenzoate, Sarreroside, Pterin-6-carboxylic acid, Octadecadiynoic acid, methyl ester, d-Mannose, Dodecanoic acid, 3-hydroxy-, Geranyl isovalerate, Tetradecanoic acid , 6-epi-shyobunol, Paromomycin, Cis-9-Hexadecenoic acid, and others. The FT-IR analysis revealed the presence of Alkenes, aliphatic amines, nitro compounds, alkanes. These are chemical compounds are may be useful for various herbal formulation as antifungal, antibacterial, anti- inflammatory, anti-oxidant and others.
    Źródło:
    World Scientific News; 2016, 49, 2; 381-404
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    FT-IR, FT-Raman, NMR and U-V Spectral investigation: Computation of vibrational frequency, chemical shifts and electronic structure calculations of 1-bromo-4-nitrobenzene
    Autorzy:
    Shakila, G.
    Saleem, H.
    Sundaraganesan, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1178760.pdf
    Data publikacji:
    2017
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    DFT
    FT-IR
    FT-Raman
    HOMO-LUMO and MEP
    NMR
    UV analysis
    Opis:
    The FT-IR and FT-Raman spectra of 1-bromo-4-nitrobenzene (1B4NB) have been recorded in the range 400-4000 cm-1 and 100-4000 cm-1 respectively. Also the NMR and UV-VIS spectra of 1B4NB have been recorded and analyzed. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands are investigated and interpreted theoretically with the use of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with basis sets 6-31+G(d,p) and 6-311++G(d,p). The vibrational wave number assignments were made from potential energy distribution (PED) calculations using Veda program. The simulated vibrational spectra of the molecule show excellent agreement with the experimental spectra. The hyper conjugative interaction energy (E)2 and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using UV-Visible analysis of the title molecule with B3LYP/6-311++G (d,p) level of basis set. The microscopic Non-linear optical behavior, the molecular electrostatic potential (MEP), chemical descriptors and thermo dynamical properties of the title compound were also calculated. In addition, the 1H and 13C NMR chemical shifts values of 1B4NB in the ground state for B3LYP/ 6-311++G (d,p) basis set were also calculated using Gauge independent atomic orbital (GIAO) method.
    Źródło:
    World Scientific News; 2017, 61, 2; 150-185
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Evaluation of phytochemical constituents of Methanol extract of Moringa oleifera Lam. whole leaf by Gas Chromatography-Mass Spectrometry and Fourier transform infrared spectroscopy analysis
    Autorzy:
    Okechukwu, Victor Uchechukwu
    Eze, Sunday Onyekwere
    Omokpariola, Daniel Omeodisemi
    Okereke, Janefrancess Chinemerem
    Powiązania:
    https://bibliotekanauki.pl/articles/1031420.pdf
    Data publikacji:
    2021
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    FT-IR analysis
    GC-MS analysis
    Moringa oleifera
    methanol extract
    phytochemical constituents
    Opis:
    The research study evaluated the phytochemical constituents of Methanol extracts of Moringa oleifera whole leaf by Gas Chromatography-Mass Spectrometry (GC-MS) and Fourier transform infrared spectroscopy (FT/IR) analysis. The leaves was washed, air dried for 2 weeks, then ground into a fine powder and extracted using methanol by maceration for 24 hours using standard procedures. After the contact time elapsed, the solvent filtered to recover the extract. The functional groups and the chemical constituents of the methanol extract of Moringa oleifera leaves investigated using Fourier transform infrared spectroscopy (FT/IR) and Gas Chromatography-Mass Spectrometry (GC-MS) respectively. The FT/IR analysis confirmed the presence of O-H, C=C, C-H, C-O, CH3 and C=C-H bond stretching functional groups, which indicates that the substance is an aliphatic alcohol, ester, aldehyde and carboxylic acid. However, the fingerprint region had a pattern that is specific for every molecule, the presence of -OH function and N-O stretch; suggest that or alcohols and nitrogen or aromatic or aliphatic phenols containing molecules are major components of the Moringa oleifera leaf studied. GC-MS analysis of the extract reveals the identification of twenty compounds, in which two compounds were identified in each peak. N,N'-Pentamethylenebis[s-3-aminopropyl thiosulfuric acid and 2-Myristynoyl pantetheine (100%), 2-Myristynoyl pantetheine and Deoxyspergualin (92.05%), 5-Octadecenal and 9-Hexadecenoic acid (27.94%). N,N'-Pentamethylenebis[s-3-aminopropyl thiosulfuric acid and Pentetic Acid are the major phytoconstituents. Most of the compounds in the list are bioactive and possess medicinal properties, which further justify the application of Moringa oleifera traditional plant in the discovery of novel therapeutics.
    Źródło:
    World News of Natural Sciences; 2021, 37; 18-30
    2543-5426
    Pojawia się w:
    World News of Natural Sciences
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Infrared spectral analysis of waste pet samples
    Autorzy:
    Vijayakumar, S.
    Rajakumar, P. R.
    Powiązania:
    https://bibliotekanauki.pl/articles/411833.pdf
    Data publikacji:
    2012
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    butelki PET
    ABS
    FTIR
    mieszanki kompozytowe
    PET bottles
    FT-IR spectra
    blended composites
    Opis:
    There are fifteen waste pet bottles and a commercial grade ABS was collected from local supplier of Chidambaram town. The ABS was used to study the mechanical properties of PET blend composites. This study was performed by FT-IR spectroscopy. From the characteristics infra-red stretching bands the mechanical properties of samples were discussed.
    Źródło:
    International Letters of Chemistry, Physics and Astronomy; 2012, 4; 58-65
    2299-3843
    Pojawia się w:
    International Letters of Chemistry, Physics and Astronomy
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis and Measurement of Physical and Acoustical Parameters of Poly(Ethyleneglycol-600 Maleate) Resin
    Autorzy:
    Pandya, Dhananjay
    Parsania, P. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1076046.pdf
    Data publikacji:
    2019
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Acoustical parameters
    FT-IR
    Physical parameters
    Poly(Ethyleneglycol-600 Maleate) resin
    Sound velocity
    Synthesis
    Viscosity
    Opis:
    Poly(Ethyleneglycol-600 Maleate) Resin was synthesized and characterized by FT-IR. The physical and acoustical parameters such as Intrinsic viscosity, Acid value, Density, Viscocity, Sound velocity, Wavelength, Isentropic compressibility, Specific acoustical impedance, Rao’s molar sound function, Apparent molecular weight, Van-der Waal’s constant, Internal pressure, Classical absorption coefficient, Viscous relaxation time, Solvation number, Apparent molar volume, Apparent molar compressibility, Free volume and Inter molecular free path length were determined.
    Źródło:
    World Scientific News; 2019, 117; 82-101
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Isolation and Characterization of 4’,7-dihydroxy isoflavone from Indoneesiella echioides (L.) Nees plant leaves
    Autorzy:
    Elaiyaraja, A.
    Chandramohan, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1192592.pdf
    Data publikacji:
    2016
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Indoneesiella echioides (L) Nees
    Phytochemical screening
    Isolation
    Characterization
    FT-IR
    GC-MS
    NMR
    MASS Spectra
    Opis:
    The present study was carried out to isolation and characterization of flavones compounds present in the Indoneesiella echioides (L) Nees leaves. Indoneesiella echioides (L) Nees is an important herb widely distributed in south India. This is commonly known as False Water willow. Indoneesiella echioides (L) Nees is a traditional Indian medicine; the whole plant is highly medicinal value such as the leaf juice of this plant is used to cure fever. Different pharmacological properties of Indoneesiella echioides have already been reported. The plant was extracted for various solvents in increasing order of polarity from using n-hexane, chloroform, ethyl acetate, acetone, ethanol, butanol and methanol. Thus, the present study was performed to investigate the preliminary phytochemical screening, isolation and characterization of flavones compounds present in the Indoneesiella echioides leaves using FT-IR, GC-MS, NMR and MASS spectral techniques.
    Źródło:
    World Scientific News; 2016, 55; 38-50
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis and Measurement of Physical and Acoustical Parameters of Poly(Ethyleneglycol-400 Maleate) Resin
    Autorzy:
    Pandya, Dhananjay
    Parsania, P. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1075756.pdf
    Data publikacji:
    2019
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Acoustical parameters
    FT-IR
    Physical parameters
    Poly(Ethyleneglycol-400 Maleate) resin
    Sound velocity
    Synthesis
    Viscosity
    Opis:
    Poly(Ethyleneglycol-400 Maleate) Resin was synthesized and characterized by FT-IR. The physical and acoustical parameters such as Intrinsic viscosity, Acid value, Density, Viscocity, Sound velocity, Wavelength, Isentropic compressibility, Specific acoustical impedance, Rao’s molar sound function, Apparent molecular weight, Van-der Waal’s constant, Internal pressure, Classical absorption coefficient, Viscous relaxation time, Solvation number, Apparent molar volume, Apparent molar compressibility, Free volume and Inter molecular free path length were determined.
    Źródło:
    World Scientific News; 2019, 118; 144-163
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis and spectral Hammett correlation analysis of some (E)-3-(5-bromothiophen-2-yl)-1-phenylprop-2-en-1-one compounds
    Autorzy:
    Christuraj, P.
    Rajakumar, P. R.
    Geetha, C.
    Vanangamudi, G.
    Arulkumran, R.
    Manikandan, V.
    Sundararajan, R.
    Thirunarayanan, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1179576.pdf
    Data publikacji:
    2017
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    (E)-3-(5-bromothiophen-2-yl)-1-phenylprop-2-en-1-ones
    FT-IR and NMR spectra
    Hammett correlation analysis
    Substituent constants
    Substituent effects
    UV
    Opis:
    A series of substituted of (E)-3-(5-bromothiophen-2-yl)-1-phenylprop-2-en-1-one compounds by cross-aldol condensation reaction of 5-bromothiophene-2-carbaldehyde with various substituted acetaldehyde in the presence sodium hydroxide (base). The synthesized substituted (E)-3-(5-bromothiophen-2-yl)-1-phenylprop-2-en-1-one compounds was characterized by physical constants, UV, FT-IR, 1H & 13C-NMR spectral data. The group frequencies of infrared ʋ(cm-1) of CO s-cis and s-trans, CH in-plane and out of plane, CH=CH out of plane, >C=C< out of plane modes, NMR chemical shifts δ (ppm) of Hα, Hβ, CO, Cα and Cβ of these chalcones were correlated with Hammett substituent constants, F and R parameters using single and multi-regression analyses.
    Źródło:
    World Scientific News; 2017, 74; 15-35
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis and effects of substituent on (E)-styryl-3-methyl-2-thienyl chalcones
    Autorzy:
    Christuraj, P.
    Geetha, C.
    Vanangamudi, G.
    Arulkumaran, R.
    Manikandan, V.
    Rajakumar, P. R.
    Thirunarayanan, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1161056.pdf
    Data publikacji:
    2018
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    (E)-3-(3-methylthiophen-2-yl)-1-phenylprop-2-en-1-ones
    FT-IR & NMR spectra
    Fly-ash:H3PO4 nanocatalyst
    Hammett correlation analysis
    Substituent effects
    UV
    solvent-free synthesis
    Opis:
    Series of eleven substituted of (E)-3-(3-methylthiophen-2-yl)-1-phenylprop-2-en-1-ones compounds by cross-aldol condensation reaction of 3-methylthiophene-2-carbaldehyde with various substituted acetaldehyde in the occurrence of Fly-Ash: H3PO4 catalyst. The effect of catalytic activity of this fly-ash:H3PO4 nanocatalyst was studied with the obtained yield of products under solvent-free conditions. The synthesized substituted (E)-3-(3-methylthiophen-2-yl)-1-phenylprop-2-en-1-one compounds was characterized by physical constants, UV, FT-IR, 1H & 13C-NMR spectral data. The infrared group frequencies of ʋ(cm-1) of COs-cis & s-trans, CHip and CHop, CH=CHop, >C=C
    Źródło:
    World Scientific News; 2018, 112; 55-73
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-12 z 12

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